[(E,2R,5S)-5-hydroxyhex-3-en-2-yl] acetate

C8H14O3 — CID 12907889

IUPAC[(E,2R,5S)-5-hydroxyhex-3-en-2-yl] acetate
SMILESCC(=O)O[C@H](C)/C=C/[C@H](C)O
InChIInChI=1S/C8H14O3/c1-6(9)4-5-7(2)11-8(3)10/h4-7,9H,1-3H3/b5-4+/t6-,7+/m0/s1
InChIKeyPJURXQBASVFKJG-LYNIJRAASA-N
MW158.20 g/mol
LogP0.88
Rot. Bonds3

About [(E,2R,5S)-5-hydroxyhex-3-en-2-yl] acetate

[(E,2R,5S)-5-hydroxyhex-3-en-2-yl] acetate (PubChem CID 12907889) has the molecular formula C8H14O3 and a molecular weight of 158.20 g/mol. Its IUPAC name is [(E,2R,5S)-5-hydroxyhex-3-en-2-yl] acetate.

Molecular Properties

Compound Name[(E,2R,5S)-5-hydroxyhex-3-en-2-yl] acetate
PubChem CID12907889
Molecular FormulaC8H14O3
Molecular Weight158.20 g/mol
Exact Mass158.09
IUPAC Name[(E,2R,5S)-5-hydroxyhex-3-en-2-yl] acetate
SMILESCC(=O)O[C@H](C)/C=C/[C@H](C)O
InChIInChI=1S/C8H14O3/c1-6(9)4-5-7(2)11-8(3)10/h4-7,9H,1-3H3/b5-4+/t6-,7+/m0/s1
InChIKeyPJURXQBASVFKJG-LYNIJRAASA-N
XLogP0.88
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.20
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(E,2R,5S)-5-hydroxyhex-3-en-2-yl] acetate?
The IUPAC name of [(E,2R,5S)-5-hydroxyhex-3-en-2-yl] acetate (CID 12907889) is [(E,2R,5S)-5-hydroxyhex-3-en-2-yl] acetate.
What is the SMILES notation for [(E,2R,5S)-5-hydroxyhex-3-en-2-yl] acetate?
The canonical SMILES for [(E,2R,5S)-5-hydroxyhex-3-en-2-yl] acetate is CC(=O)O[C@H](C)/C=C/[C@H](C)O.
What is the InChIKey of [(E,2R,5S)-5-hydroxyhex-3-en-2-yl] acetate?
The InChIKey is PJURXQBASVFKJG-LYNIJRAASA-N. The full InChI is InChI=1S/C8H14O3/c1-6(9)4-5-7(2)11-8(3)10/h4-7,9H,1-3H3/b5-4+/t6-,7+/m0/s1.
What are the key properties of [(E,2R,5S)-5-hydroxyhex-3-en-2-yl] acetate?
[(E,2R,5S)-5-hydroxyhex-3-en-2-yl] acetate has a molecular weight of 158.20 g/mol, XLogP of 0.88, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,2R,5S)-5-hydroxyhex-3-en-2-yl] acetate is sourced from PubChem (CID 12907889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).